6-[5-(dihydroxyamino)-1H-pyrrol-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-ol

C19H32N2O5 — CID 163141187

IUPAC6-[5-(dihydroxyamino)-1H-pyrrol-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-ol
SMILESCC(=CCc1c[nH]c(N(O)O)c1)CCC(O)C1(C)CCC(C(C)(C)O)O1
InChIInChI=1S/C19H32N2O5/c1-13(5-7-14-11-17(20-12-14)21(24)25)6-8-15(22)19(4)10-9-16(26-19)18(2,3)23/h5,11-12,15-16,20,22-25H,6-10H2,1-4H3
InChIKeyJVHYIWDYQYMKGI-UHFFFAOYSA-N
MW368.47 g/mol
LogP2.94
Rot. Bonds8

About 6-[5-(dihydroxyamino)-1H-pyrrol-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-ol

6-[5-(dihydroxyamino)-1H-pyrrol-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-ol (PubChem CID 163141187) has the molecular formula C19H32N2O5 and a molecular weight of 368.47 g/mol. Its IUPAC name is 6-[5-(dihydroxyamino)-1H-pyrrol-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-ol.

Molecular Properties

Compound Name6-[5-(dihydroxyamino)-1H-pyrrol-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-ol
PubChem CID163141187
Molecular FormulaC19H32N2O5
Molecular Weight368.47 g/mol
Exact Mass368.23
IUPAC Name6-[5-(dihydroxyamino)-1H-pyrrol-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-ol
SMILESCC(=CCc1c[nH]c(N(O)O)c1)CCC(O)C1(C)CCC(C(C)(C)O)O1
InChIInChI=1S/C19H32N2O5/c1-13(5-7-14-11-17(20-12-14)21(24)25)6-8-15(22)19(4)10-9-16(26-19)18(2,3)23/h5,11-12,15-16,20,22-25H,6-10H2,1-4H3
InChIKeyJVHYIWDYQYMKGI-UHFFFAOYSA-N
XLogP2.94
TPSA109.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E,6R)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl] acetate
CID 72695955
[(2E,6Z,10S)-10-hydroxy-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6-dienyl] acetate
CID 101251988
2-[(2R,5S)-5-[(2R,5R)-5-[(1S)-1-hydroxy-2-[5-[hydroxy(oxido)amino]-1H-pyrrol-3-yl]ethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol
CID 163146259
(3R)-6,8-dihydroxy-5-[(E)-6-hydroxy-6-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl]-3-methyl-3,4-dihydroisochromen-1-one
CID 139589679
(1R,4E,8E,12R,13S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,16-triene-1,12,13-triol
CID 15813635
ethyl (E,6S)-6-hydroxy-6-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate
CID 16720975
ethyl (E,6S)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate
CID 102319360
4-[[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]methyl]-N,N-dihydroxy-1H-pyrrol-2-amine
CID 163170420
[(1S,4S,5S)-4,5-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-8,12,16-trienyl] acetate
CID 162857234
[(1R,4E,8E,12R)-1,12-bis[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyl-12-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 24801071
(1S)-4-[(1R,3R,6R,8S,11S,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol
CID 10077070
(2R)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-6-[(Z)-5-hydroxy-4-methylpent-3-enyl]-2-methyl-3,4-dihydrooxepin-7-one
CID 163193631

Frequently Asked Questions

What is the IUPAC name of 6-[5-(dihydroxyamino)-1H-pyrrol-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-ol?
The IUPAC name of 6-[5-(dihydroxyamino)-1H-pyrrol-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-ol (CID 163141187) is 6-[5-(dihydroxyamino)-1H-pyrrol-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-ol.
What is the SMILES notation for 6-[5-(dihydroxyamino)-1H-pyrrol-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-ol?
The canonical SMILES for 6-[5-(dihydroxyamino)-1H-pyrrol-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-ol is CC(=CCc1c[nH]c(N(O)O)c1)CCC(O)C1(C)CCC(C(C)(C)O)O1.
What is the InChIKey of 6-[5-(dihydroxyamino)-1H-pyrrol-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-ol?
The InChIKey is JVHYIWDYQYMKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O5/c1-13(5-7-14-11-17(20-12-14)21(24)25)6-8-15(22)19(4)10-9-16(26-19)18(2,3)23/h5,11-12,15-16,20,22-25H,6-10H2,1-4H3.
What are the key properties of 6-[5-(dihydroxyamino)-1H-pyrrol-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-ol?
6-[5-(dihydroxyamino)-1H-pyrrol-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-ol has a molecular weight of 368.47 g/mol, XLogP of 2.94, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(dihydroxyamino)-1H-pyrrol-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-ol is sourced from PubChem (CID 163141187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).